7NTB

Crystal structure of human carbonic anhydrase with a benzophenone-derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.140, 41.310, 72.100
Unit cell angles	90.00, 104.39, 90.00

Refinement procedure

Resolution	20.000 - 1.700
Rwork	0.173
R-free	0.21680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.009
RMSD bond angle	1.521
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.084	0.082	0.095
Total number of observations	96154
Number of reflections	25551	2738	2297
<I/σ(I)>	39.1
Completeness [%]	95.9	99.2	86.5
Redundancy	3.8	5.4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	2.6 M ammonium sulphate, 0.3 M sodium chloride, 0.1 M Tris-HCl, pH 8.5, 5 mM 4-(hydroxymercurybenzoate)